3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine

C14H18FNO2 — CID 117381283

IUPAC3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine
SMILESCC(F)c1cc2c(c(C3CCNC3)c1)OCCO2
InChIInChI=1S/C14H18FNO2/c1-9(15)11-6-12(10-2-3-16-8-10)14-13(7-11)17-4-5-18-14/h6-7,9-10,16H,2-5,8H2,1H3
InChIKeyFZTJGTKPCGKCIX-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.57
Rot. Bonds2

About 3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine

3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine (PubChem CID 117381283) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine.

Molecular Properties

Compound Name3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine
PubChem CID117381283
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine
SMILESCC(F)c1cc2c(c(C3CCNC3)c1)OCCO2
InChIInChI=1S/C14H18FNO2/c1-9(15)11-6-12(10-2-3-16-8-10)14-13(7-11)17-4-5-18-14/h6-7,9-10,16H,2-5,8H2,1H3
InChIKeyFZTJGTKPCGKCIX-UHFFFAOYSA-N
XLogP2.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrolidine
CID 117381284
5-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117315855
3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117452508
3-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117423040
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 84684759
5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117483149
3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117476785
3-(2-fluoro-5-propan-2-ylphenyl)pyrrolidine
CID 117296630
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 84696872
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117346620
3-[[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]methyl]piperidine
CID 117417365
N,N-dimethyl-4-propan-2-yl-2-pyrrolidin-3-ylaniline
CID 117116687

Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine?
The IUPAC name of 3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine (CID 117381283) is 3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine.
What is the SMILES notation for 3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine?
The canonical SMILES for 3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine is CC(F)c1cc2c(c(C3CCNC3)c1)OCCO2.
What is the InChIKey of 3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine?
The InChIKey is FZTJGTKPCGKCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9(15)11-6-12(10-2-3-16-8-10)14-13(7-11)17-4-5-18-14/h6-7,9-10,16H,2-5,8H2,1H3.
What are the key properties of 3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine?
3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine has a molecular weight of 251.30 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine is sourced from PubChem (CID 117381283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).